smiles
stringlengths 4
580
| HIV_active
int64 0
1
|
|---|---|
CCC1CC2CC3c4c(c5cc(OC)ccc5n4C)CCN(C2)C13
| 0 |
CCC1CC2CC3c4[nH]c5ccc(O)cc5c4CCN(C2)C13.Cl
| 1 |
Cc1cc2c(c3ncccc13)OCN(Cc1ccc(Cl)cc1)C2
| 0 |
Cc1cc2c(c3ncccc13)OCN(Cc1ccc(Cl)c(Cl)c1)C2
| 0 |
COc1ccc(CN2COc3c(cc(C)c4cccnc34)C2)cc1
| 0 |
C=C1C(=O)OC2CC(C)C3C(OC(C)=O)CC(OC(C)=O)C3(C)CC12
| 0 |
COc1cc2c(cc1Oc1ccc(OC)c3c1CC1c4c(cc(OC)c(OC)c4-3)CCN1C)CC1c3c(cc(OC)c(OC)c3-2)CCN1C
| 0 |
N#CC(N)=C(C#N)N=C1OCC(O)C(O)C1O
| 0 |
COC(=N)C(C#N)=NC1OCC(O)C(O)C1O
| 0 |
COc1cc2c(cc1OC)C1CC(OC(=O)c3ccccc3)(c3nccc4cc(OC)c(OC)cc34)CCN1CC2
| 0 |
CC(=O)Oc1ccc2c3c4nc5ccccc5nc4cc(OC(C)=O)c3n(C)c2c1
| 0 |
O=NCC(=O)OCc1ccccc1
| 0 |
COCC(=O)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O
| 0 |
CC1(C)OCC(CO)(Nc2nc(N3CC3)nc(N3CC3)n2)CO1
| 0 |
CCOC(=O)Nc1ccc2nc(Sc3ccc(C)cc3)sc2c1
| 0 |
CCOC(=O)Nc1ccc2nc(Sc3ccc(Cl)cc3)sc2c1
| 0 |
COc1ccc(C(N)=O)cc1N=NN(C)C
| 0 |
CCN(C)N=Nc1ccc(C(N)=O)cc1
| 0 |
Cc1c(N)nc(C(CC(N)=O)NCC(N)C(N)=O)nc1C(=O)NC(C(=O)NC(C)C(O)C(C)C(=O)NC(C(=O)NCCc1nc(-c2nc(C(=O)NCCCNC(C)c3ccccc3)cs2)cs1)C(C)O)C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(OC(N)=O)C1O)c1c[nH]cn1.O=S(=O)(O)O
| 0 |
COC1CC(N)C(O)C(CN=[N+]=[N-])O1
| 0 |
FC(F)(F)c1ccc2c3c(c4c(c2n1)OCN(Cc1ccc(Cl)cc1Cl)C4)CN(Cc1ccc(Cl)cc1Cl)CO3
| 0 |
CC(=O)Nc1ccc(S(=O)(=O)NN=CC(=O)O)cc1
| 0 |
Nc1cc(C(F)(F)F)ccc1S
| 0 |
CC12CCC(OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)CC1CCC1C2CCC2(C)C(C3=CC(=O)OC3)CCC12O
| 0 |
CC(=O)OC1C=C(C=O)C(O)(C=O)C2(C)CCCC(C)(C)C12
| 0 |
Oc1ncnc2cc3c(cc12)nc1n3CCOC1
| 0 |
O=S(=O)(SC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1
| 0 |
Cn1nc(-c2ccc(Cl)c(Cl)c2)[n+]([O-])c2c(=O)n(C)c(=O)nc1-2
| 0 |
Cn1nc(C=Cc2ccccc2)nc2c(=O)n(C)c(=O)nc1-2
| 0 |
Cc1nc2ccccc2nc1CC(=N)c1ccccc1
| 0 |
CN1C(=O)C(O)(Cc2nccc3ccccc23)c2ccccc21
| 0 |
CCN(CC)CCN(C)c1ccc(C=Cc2ccnc3ccccc23)cc1.O=C(O)C=CC(=O)O
| 0 |
CCOC(=O)c1cn2ccccc2c(C(C)=O)c1=N
| 0 |
CCOC(=O)c1cn2ccccc2c(C(=O)c2cccnc2)c1=N
| 0 |
C=c1[nH]c(=O)c(=C)[nH]c1=O
| 0 |
CC(C)NC(=O)OCc1c(COC(=O)NC(C)C)c(-c2ccc(Cl)c(Cl)c2)n2c1CCC2
| 0 |
CCSSC12CCCN1C(=O)C1CCCN1C2=O
| 0 |
CCSSC1(C)C(=O)N2CCCC2C(=O)N1C
| 0 |
CCSSC12CCCN1C(=O)C(C)N(C)C2=O
| 0 |
N=C1SC23CCCN2C(=O)C2(CCCN2C3=O)S1
| 0 |
CN1C(=O)C23CCCN2C(=O)C1(C)SC(=N)S3
| 0 |
CN1C(=O)C2(C)SSC1(C)C(=O)N2C
| 0 |
CN1C(=O)C2CCCN2C(=O)C1(C)NC(=O)OCc1ccccc1
| 0 |
CC12CCCN1C(=O)C1(C)CCCN1C2=O
| 0 |
CC(C)(C)N1C(=O)N[N+]2(CCCCC2)C1=O
| 0 |
Cc1ccccc1N1C(=O)N[N+]2(CCCCC2)C1=O
| 0 |
COc1ccc(C2=NNC(=O)OC2c2ccccc2)cc1
| 0 |
O=C1NNC2CCCCC2O1
| 0 |
CCOC(=O)C1CC(=NOC(C)=O)c2ccc(OC)c(OC)c2C1
| 0 |
O=C1c2ccccc2C(=O)c2c(NCCCNCCO)ccc(NCCCNCCO)c21
| 0 |
COc1ccc(CCNc2ccc(NCCc3ccc(OC)c(OC)c3)c3c2C(=O)c2ccccc2C3=O)cc1OC
| 0 |
CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(O)C(C)=CC32)C2C(C)(C)C12OC(C)=O
| 1 |
CCOC(=O)Nc1ccc2nc(N3CCCCC3)sc2c1
| 0 |
CC(C)n1nnnc1-c1ccccc1
| 0 |
COC(=O)C1C2COc3ccccc3C2=NC1c1ccc([N+](=O)[O-])cc1
| 0 |
Sc1cc2c(c3ccccc13)Nc1ccccc1S2
| 0 |
C=CCn1nnc2ccccc2c1=O
| 0 |
COc1ccc(OC)c(-n2nnc3ccccc3c2=O)c1
| 0 |
NS(=O)(=O)c1ccc(NN=C2C(=O)N(c3ccccc3)N(c3ccccc3)C2=O)cc1
| 0 |
Nc1cccnc1O
| 0 |
O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21
| 0 |
COCC[PH](c1ccccc1)(c1ccccc1)c1ccccc1
| 0 |
CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(C=Nc2ccc(-c3csc(COc4ccccc4)n3)cc2)cc1
| 0 |
Cn1c(=O)c2nc(-c3ccccc3)nnc2n(C)c1=O
| 0 |
Cn1c(=O)c2nc(-c3ccccc3)nnc2n(CCO)c1=O
| 0 |
Cc1nn(C)c2nc(=O)n(C)c(=O)c-2[n+]1[O-]
| 0 |
Cn1nc(-c2ccc(Cl)c(Cl)c2)nc2c(=O)n(C)c(=O)nc1-2
| 0 |
COc1ccc(-c2nc3c(=O)n(C)c(=O)nc-3n(C)n2)cc1OC
| 0 |
Cn1nc(-c2ccc3c(c2)OCO3)nc2c(=O)n(C)c(=O)nc1-2
| 0 |
Cn1nc(-c2ccc(Cl)cc2)[n+]([O-])c2c(=O)n(C)c(=O)nc1-2
| 0 |
Cn1nc(-c2ccc3c(c2)OCO3)[n+]([O-])c2c(=O)n(C)c(=O)nc1-2
| 0 |
CN(C)c1ccc(-c2nn(C)c3nc(=O)n(C)c(=O)c-3[n+]2[O-])cc1
| 0 |
Cn1c(=O)c2c(nnc(-c3ccccc3)[n+]2[O-])n(C)c1=O
| 0 |
CN(C)c1ccc(-c2nnc3c(c(=O)n(C)c(=O)n3C)[n+]2[O-])cc1
| 0 |
COC(=O)c1cc2c(=O)n(C)c(=O)n(C)c2nc1O
| 0 |
CC(=O)Nc1nc(N)nc(NC(C)=O)c1N=O
| 0 |
CC12COC3(C)CCC(C)(OC1)N23
| 0 |
COc1ccc(-c2nc3c(=O)n(C)c(=O)n(C)c3nc2-c2ccc(OC)cc2)cc1
| 0 |
CN(C)c1ccc(-c2nc3c(=O)n(C)c(=O)n(C)c3nc2-c2ccc(N(C)C)cc2)cc1
| 0 |
Cn1[nH]c(=N)c2cn(C3OC(COP(=O)(O)O)C(O)C3O)c3ncnc1c23
| 1 |
Cn1c(=O)c2nc(-c3ccc(Cl)c(Cl)c3)c(-c3ccc(Cl)c(Cl)c3)nc2n(C)c1=O
| 0 |
OCCN1OCCCC1c1ccccc1
| 0 |
CCOC(=O)C1(N=O)CCCCC1=O
| 0 |
c1ccc2c(c1)SCC1COCOC21
| 0 |
COc1ccc2ccc3c(CCN(C)C#N)cc4c(c3c2c1OC(C)=O)OCO4
| 0 |
O=C(SCc1c(O)c2ccccc2oc1=O)c1ccccc1
| 0 |
CC1Cn2c(c(-c3ccccc3)c(=O)[nH]c2=O)O1
| 0 |
O=C1OC(c2ccccc2)c2cccnc21
| 0 |
COc1ccc(C2OC(=O)c3ncccc32)cc1
| 0 |
O=C1NC(=O)N2CC(CI)OC2C1c1ccccc1
| 0 |
O=C1NC(=O)C2(c3ccccc3)CCN1C2=O
| 0 |
CC(=O)OCC1Cn2c(c(-c3ccccc3)c(=O)[nH]c2=S)O1
| 0 |
Cc1ccc(S(=O)(=O)CC2(Br)Cc3ccccc3C2=O)cc1
| 0 |
Cc1ccc(S(=O)(=O)CC2(Br)CCc3ccccc3C2=O)cc1
| 0 |
O=Nc1cc(S(=O)(=O)O)c2cccnc2c1O
| 0 |
Cc1ccccc1CN1C2=NCCN2C(=O)C2=C1CCN(S(=O)(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C2
| 0 |
COc1cc2c(cc1OC)C(C1c3cc(OC)c(OC)cc3-c3c(OC)c(OC)cc4c3C1N(C)CC4)C1c3c(cc(OC)c(OC)c3-2)CCN1C
| 0 |
O=C1CC(=O)NP(=O)(Oc2ccccc2)N1
| 0 |
O=C1O[Pt-2]2(NC3CCCC3N2)OC1=O
| 0 |
COc1cc2c(cc1O)C(C)Cc1cc3c(cc1N(C)CC2)OCO3
| 0 |
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